Dear Pietro, I tried both, but it does not work. My LD_LIBRARY_PATH after sourcing vars.sh is /nfsexports/intel/oneapi/mkl/2021.1.1/env/../lib/intel64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/lib64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/math_libs/lib64:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/mpi/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/nccl/lib:/nfsexports/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/nvshmem/lib:/usr/mpi/gcc/openmpi-4.1.0rc5/lib64: that indeed contains the bat to MKL library.
In install/config.log I find, among the others, this message: configure:5252: nvfortran -o conftest -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -mp conftest.f -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core >&5 /usr/bin/ld: cannot find -lmkl_intel_lp64 /usr/bin/ld: cannot find -lmkl_intel_thread /usr/bin/ld: cannot find -lmkl_core It is like although LD_LIBRARY_PATH contains the correct path to the library, ld cannot find it. On the other hand, if I pass the whole link command using LDFLAGS, then configure for some reason finds gfrotran in place of nvfortran and then exits with errors. Giovanni > On 8 Mar 2022, at 13:00, Pietro Davide Delugas <[email protected]> wrote: > > dear Giovanni > you could try just adding the /.../mkl/lib/intel64/ to the LD_LIBRARY_PATH > or > source of the /mkl/<version>/env/vars.sh script and then running the > configure script > > Hope this solves your problem > greetings > Pietro > Da: users <[email protected]> per conto di Giovanni > Cantele <[email protected]> > Inviato: martedì 8 marzo 2022 12:46 > A: Quantum ESPRESSO users Forum <[email protected]> > Oggetto: [QE-users] qe-gpu 7.0 - compilation issue (MKL not detected) > > Dear all, > > I’m trying to configure the compilation of qe-7.0 on GPUs. I’m using the > following script to launch configure: > ------------------------------------------------------------------------------------------------------------------- > export VERSION=21.3 > export VERSION=20.11 > export CUDA_VERSION=11.1 > > export NVHPC=/nfsexports/nvidia/hpc_sdk > > nvcudadir=$NVHPC/Linux_x86_64/$VERSION/cuda > nvcompdir=$NVHPC/Linux_x86_64/$VERSION/compilers > nvmathdir=$NVHPC/Linux_x86_64/$VERSION/math_libs > nvcommdir=$NVHPC/Linux_x86_64/$VERSION/comm_libs > > export OPAL_PREFIX=$nvcommdir/mpi > > export MANPATH=$MANPATH:$nvcompdir/man > > PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$PATH > export PATH > > CPATH=$nvcudadir/include:$nvmathdir/include:$nvcommdir/mpi/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$CPATH > export CPATH > > LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmem/lib:$LD_LIBRARY_PATH > export LD_LIBRARY_PATH > . /nfsexports/intel/oneapi/mkl/latest/env/vars.sh > > export OMPI_FC=nvfortran > export CUDA_HOME=$nvcudadir/$CUDA_VERSION > > ./configure --enable-openmp --with-cuda=$CUDA_HOME --with-cuda-cc=70 > --with-cuda-runtime=11.1 --without-scalapack -with-cuda=yes > --enable-cuda-env-check=no > ------------------------------------------------------------------------------------------------------------------- > > > Now, the problem is that I’m not able to make configure to recognise Intel > MKL (2021.1.1 version). > > The correct line to link to them is > -L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread -lmkl_core > -pgf90libs -mp -lpthread -lm -ldl > and adding > -i8 -I"${MKLROOT}/include” > to the compiler options. > > However, if I try to run the above configure command adding > LDFLAGS=“-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_pgi_thread > -lmkl_core -pgf90libs -mp -lpthread -lm -ldl” > the configure stops finding the cuda enviroment, selects gfortran as compiler > and exits with error. On the other hand, if I skip LDFLAGS (but > with MKLROOT correctly set up), the cuda environment is correctly detected > but MKL are not automatically detected. > > Could you please check the above script and, possibly, give any hint useful > to solve the issue? > > I thank you all in advance. > > Giovanni > > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] <mailto:[email protected]> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > <https://sites.google.com/view/giovanni-cantele/home> > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
